Ligand profile

ZINC13944819

Virtual-screening candidate from ZINC.

Bound to: KP13_01723 — Lysophospholipase L2

Via homolog UniProt Q99685 Formula C₂₁H₂₀FN₃O₂
Tanimoto 0.82
Mol. weight 365.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13944819
UniProt (similar protein)
Q99685
Tanimoto
0.820
Target protein
KP13_01723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 365.41 Da
LogP (Crippen) 3.34
H-bond donors 2
H-bond acceptors 2
TPSA 65.20 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.24
Formula C₂₁H₂₀FN₃O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 65.2
  • −1 ≤ LogP ≤ 5 3.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 365.4
  • LogP ≤ 5 3.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 65.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1
InChI 
InChI=1S/C21H20FN3O2/c22-16-6-7-19-18(11-16)14(12-23-19)8-9-25-13-15(10-20(25)26)21(27)24-17-4-2-1-3-5-17/h1-7,11-12,15,23H,8-10,13H2,(H,24,27)/t15-/m1/s1
InChIKey 
MMFUZTXYLHNFEP-OAHLLOKOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL3318317
Homolog
Q99685

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01723.

PDB 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)